3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C20H21BN4O2 — CID 153436818

IUPAC3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILES[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2nc1-c1cnn(C)c1
InChIInChI=1S/C20H21BN4O2/c1-19(2)20(3,4)27-21(26-19)15-8-7-9-16-14(15)10-17(22-5)18(24-16)13-11-23-25(6)12-13/h7-12H,1-4,6H3
InChIKeyAFGYGUPLRWFPHH-UHFFFAOYSA-N
MW360.23 g/mol
LogP3.49
Rot. Bonds2

About 3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 153436818) has the molecular formula C20H21BN4O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is 3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID153436818
Molecular FormulaC20H21BN4O2
Molecular Weight360.23 g/mol
Exact Mass360.18
IUPAC Name3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILES[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2nc1-c1cnn(C)c1
InChIInChI=1S/C20H21BN4O2/c1-19(2)20(3,4)27-21(26-19)15-8-7-9-16-14(15)10-17(22-5)18(24-16)13-11-23-25(6)12-13/h7-12H,1-4,6H3
InChIKeyAFGYGUPLRWFPHH-UHFFFAOYSA-N
XLogP3.49
TPSA53.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 9946092
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CID 10019811
(R)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 16059780
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CID 21992678
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CID 21992913
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CID 23546124
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CID 118660621
3-Phenyl-1-(pyrazin-2-ylmethyl)indazole
CID 73504998
4-(3-Methyl-1-phenylpyrazol-4-yl)quinoline
CID 70687762
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CID 70689815

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 153436818) is 3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is [C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2nc1-c1cnn(C)c1.
What is the InChIKey of 3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is AFGYGUPLRWFPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN4O2/c1-19(2)20(3,4)27-21(26-19)15-8-7-9-16-14(15)10-17(22-5)18(24-16)13-11-23-25(6)12-13/h7-12H,1-4,6H3.
What are the key properties of 3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 360.23 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 153436818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).